(4-nitrophenyl)methyl (2R,4S)-2-[3-(dimethylamino)-3-oxopropyl]-4-sulfanylpyrrolidine-1-carboxylate

C17H23N3O5S — CID 14830207

IUPAC(4-nitrophenyl)methyl (2R,4S)-2-[3-(dimethylamino)-3-oxopropyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCN(C)C(=O)CC[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H23N3O5S/c1-18(2)16(21)8-7-14-9-15(26)10-19(14)17(22)25-11-12-3-5-13(6-4-12)20(23)24/h3-6,14-15,26H,7-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyYLRWFFWCIWFONC-CABCVRRESA-N
MW381.45 g/mol
LogP2.47
Rot. Bonds6

About (4-nitrophenyl)methyl (2R,4S)-2-[3-(dimethylamino)-3-oxopropyl]-4-sulfanylpyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2R,4S)-2-[3-(dimethylamino)-3-oxopropyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 14830207) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R,4S)-2-[3-(dimethylamino)-3-oxopropyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2R,4S)-2-[3-(dimethylamino)-3-oxopropyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID14830207
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name(4-nitrophenyl)methyl (2R,4S)-2-[3-(dimethylamino)-3-oxopropyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCN(C)C(=O)CC[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H23N3O5S/c1-18(2)16(21)8-7-14-9-15(26)10-19(14)17(22)25-11-12-3-5-13(6-4-12)20(23)24/h3-6,14-15,26H,7-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyYLRWFFWCIWFONC-CABCVRRESA-N
XLogP2.47
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2R,4S)-2-[3-(dimethylamino)-3-oxopropyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2R,4S)-2-[3-(dimethylamino)-3-oxopropyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 14830207) is (4-nitrophenyl)methyl (2R,4S)-2-[3-(dimethylamino)-3-oxopropyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2R,4S)-2-[3-(dimethylamino)-3-oxopropyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2R,4S)-2-[3-(dimethylamino)-3-oxopropyl]-4-sulfanylpyrrolidine-1-carboxylate is CN(C)C(=O)CC[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2R,4S)-2-[3-(dimethylamino)-3-oxopropyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is YLRWFFWCIWFONC-CABCVRRESA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-18(2)16(21)8-7-14-9-15(26)10-19(14)17(22)25-11-12-3-5-13(6-4-12)20(23)24/h3-6,14-15,26H,7-11H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2R,4S)-2-[3-(dimethylamino)-3-oxopropyl]-4-sulfanylpyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2R,4S)-2-[3-(dimethylamino)-3-oxopropyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2R,4S)-2-[3-(dimethylamino)-3-oxopropyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 14830207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).